About (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
(NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine (PubChem CID 146676575) has the molecular formula C28H26F2N4O2
and a molecular weight of 488.54 g/mol. Its IUPAC name is (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine.
Molecular Properties
| Compound Name | (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine |
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| PubChem CID | 146676575 |
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| Molecular Formula | C28H26F2N4O2 |
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| Molecular Weight | 488.54 g/mol |
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| Exact Mass | 488.20 |
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| IUPAC Name | (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine |
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| SMILES | COc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4/C=N/O)cc3c2N2CCC(N)CC2)c1 |
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| InChI | InChI=1S/C28H26F2N4O2/c1-36-21-12-18(11-19(29)14-21)24-15-32-27-6-5-17(22-3-2-4-26(30)25(22)16-33-35)13-23(27)28(24)34-9-7-20(31)8-10-34/h2-6,11-16,20,35H,7-10,31H2,1H3/b33-16+ |
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| InChIKey | MFXJWJYASCWNOL-MHDJOFBISA-N |
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| XLogP | 5.59 |
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| TPSA | 83.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.54 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine (CID 146676575) is (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine is COc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4/C=N/O)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
The InChIKey is MFXJWJYASCWNOL-MHDJOFBISA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-36-21-12-18(11-19(29)14-21)24-15-32-27-6-5-17(22-3-2-4-26(30)25(22)16-33-35)13-23(27)28(24)34-9-7-20(31)8-10-34/h2-6,11-16,20,35H,7-10,31H2,1H3/b33-16+.
What are the key properties of (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
(NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine has a molecular weight of 488.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine is sourced from PubChem (CID 146676575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).